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NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics

Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis

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Tags: Biology, Chemistry, CUDA, GeForce RTX 2080 Ti, Machine learning, Molecular dynamics, Molecular simulation, Neural networks, nVidia, Package

January 23, 2022 by hgpu

LLOR: Automatic Repair of OpenMP Programs

LLOR: Automated Repair of OpenMP Programs

Solomon: Simple Off-LOading Macros Orchestrating multiple Notations

Unified schemes for directive-based GPU offloading

CLUEstering: a high-performance density-based clustering library for scientific computing

CLUEstering: a high-performance density-based clustering library for scientific computing

PyOMP: OpenMP for Python in Numba

PyOMP: Parallel programming for CPUs and GPUs with OpenMP and Python

GPPerf: Energy-Aware GPU Performance Prediction and Optimization Framework

Understanding GEMM Performance and Energy on NVIDIA Ada Lovelace: A Machine Learning-Based Analytical Approach

HiRep

Scaling SU(2) to 1000 GPUs using HiRep

gpuPairHMM: Ultra-fast GPU-based PairHMM for DNA Variant Calling

gpuPairHMM: High-speed Pair-HMM Forward Algorithm for DNA Variant Calling on GPUs

Gaia AVU-GSR

Performance portability via C++ PSTL, SYCL, OpenMP, and HIP: the Gaia AVU-GSR case study

Kokkidio: Kokkos+Eigen - write fast, readable multi-platform code

Kokkidio: Fast, expressive, portable code, based on Kokkos and Eigen

LLaMA-Inference-Bench

LLM-Inference-Bench: Inference Benchmarking of Large Language Models on AI Accelerators

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